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Ab initio Structure Determination of Barium Periodate, Ba 5 I 2 O 12 , from Powder XRD Data
Author(s) -
Kubel Frank,
Pantazi Mariana,
Hagemann Hans
Publication year - 2014
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201400207
Subject(s) - orthorhombic crystal system , crystallography , barium , octahedron , crystal structure , rietveld refinement , crystallite , materials science , ab initio , raman spectroscopy , periodate , space group , x ray crystallography , chemistry , diffraction , physics , metallurgy , biochemistry , organic chemistry , optics
The compound Ba 5 I 2 O 12 was synthesized by heating a precipitate of dissolved Ba(OH) 2 · 8H 2 O and H 5 IO 6 . Rb 2 O was added to increase the crystallite size. The crystal structure was determined from conventional laboratory X‐ray diffraction data by using a real‐space structure solution approach followed by a Rietveld refinement. No constraints on positions were used. The structure analysis gave an orthorhombic symmetry with a = 19.7474(2) Å, b = 5.9006(1) Å and c = 10.5773(1) Å. The final R Bragg value in space group Pnma (62) was 1.0 %. The structure can be described by layers of a metal and iodine arrangement forming almost pentagonal holes. Raman measurements were correlated with the two IO 6 octahedra. Two further barium periodate patterns were observed and indexed.